4-[N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-2-methylphenol

C25H21BrN4O — CID 3091873

IUPAC4-[N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-2-methylphenol
SMILESCC(=NNc1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1)c1ccc(O)c(C)c1
InChIInChI=1S/C25H21BrN4O/c1-16-14-20(10-13-23(16)31)17(2)29-30-24-15-22(18-6-4-3-5-7-18)27-25(28-24)19-8-11-21(26)12-9-19/h3-15,31H,1-2H3,(H,27,28,30)
InChIKeyAYICDUQBYJWNLN-UHFFFAOYSA-N
MW473.37 g/mol
LogP6.42
Rot. Bonds5

About 4-[N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-2-methylphenol

4-[N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-2-methylphenol (PubChem CID 3091873) has the molecular formula C25H21BrN4O and a molecular weight of 473.37 g/mol. Its IUPAC name is 4-[N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-2-methylphenol.

Molecular Properties

Compound Name4-[N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-2-methylphenol
PubChem CID3091873
Molecular FormulaC25H21BrN4O
Molecular Weight473.37 g/mol
Exact Mass472.09
IUPAC Name4-[N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-2-methylphenol
SMILESCC(=NNc1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1)c1ccc(O)c(C)c1
InChIInChI=1S/C25H21BrN4O/c1-16-14-20(10-13-23(16)31)17(2)29-30-24-15-22(18-6-4-3-5-7-18)27-25(28-24)19-8-11-21(26)12-9-19/h3-15,31H,1-2H3,(H,27,28,30)
InChIKeyAYICDUQBYJWNLN-UHFFFAOYSA-N
XLogP6.42
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.37
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-fluorophenyl)ethylideneamino]-2,6-diphenylpyrimidin-4-amine
CID 2848311
2-[(Z)-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 135907237
6-methyl-N-[(E)-1-(4-methylphenyl)ethylideneamino]-2-phenylpyrimidin-4-amine
CID 5332898
N-[1-(4-chlorophenyl)ethylideneamino]-2-methyl-6-phenylpyrimidin-4-amine
CID 73320073
2-(4-bromophenyl)-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]pyrimidin-4-amine
CID 3106966
2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;4-(4-bromophenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 154929027
N-[(E)-(4-bromophenyl)methylideneamino]-2,6-diphenylpyrimidin-4-amine
CID 5338896
4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-phenylpyrimidine-4,6-diamine
CID 139976484
4-(4-bromophenyl)-N-[(Z)-1-(2,3,4,5,6-pentafluorophenyl)ethylideneamino]-6-phenylpyrimidin-2-amine
CID 5339080
2-[(Z)-N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]-methylamino]-C-methylcarbonimidoyl]phenol
CID 135933071
[4-[C-methyl-N-[(2-methyl-6-phenylpyrimidin-4-yl)amino]carbonimidoyl]phenyl]thiourea
CID 72577517
4-[C-methyl-N-[(4-methyl-6-phenylpyrimidin-2-yl)amino]carbonimidoyl]phenol
CID 2842182

Frequently Asked Questions

What is the IUPAC name of 4-[N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-2-methylphenol?
The IUPAC name of 4-[N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-2-methylphenol (CID 3091873) is 4-[N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-2-methylphenol.
What is the SMILES notation for 4-[N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-2-methylphenol?
The canonical SMILES for 4-[N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-2-methylphenol is CC(=NNc1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1)c1ccc(O)c(C)c1.
What is the InChIKey of 4-[N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-2-methylphenol?
The InChIKey is AYICDUQBYJWNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN4O/c1-16-14-20(10-13-23(16)31)17(2)29-30-24-15-22(18-6-4-3-5-7-18)27-25(28-24)19-8-11-21(26)12-9-19/h3-15,31H,1-2H3,(H,27,28,30).
What are the key properties of 4-[N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-2-methylphenol?
4-[N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-2-methylphenol has a molecular weight of 473.37 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-2-methylphenol is sourced from PubChem (CID 3091873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).